3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol

C21H16N2O3 — CID 172890266

IUPAC3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cc(O)ccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1
InChIInChI=1S/C21H16N2O3/c1-14-13-16(24)9-12-19(14)21-22-20(23-26-21)15-7-10-18(11-8-15)25-17-5-3-2-4-6-17/h2-13,24H,1H3
InChIKeyRAQFSWAXDBMWFS-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.21
Rot. Bonds4

About 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol

3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 172890266) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID172890266
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cc(O)ccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1
InChIInChI=1S/C21H16N2O3/c1-14-13-16(24)9-12-19(14)21-22-20(23-26-21)15-7-10-18(11-8-15)25-17-5-3-2-4-6-17/h2-13,24H,1H3
InChIKeyRAQFSWAXDBMWFS-UHFFFAOYSA-N
XLogP5.21
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol
CID 136632194
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751072
4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 138605873
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol
CID 135621950
3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827573
2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)phenol
CID 63851081
3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53103262
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904028
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 798302
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol (CID 172890266) is 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol is Cc1cc(O)ccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1.
What is the InChIKey of 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is RAQFSWAXDBMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-14-13-16(24)9-12-19(14)21-22-20(23-26-21)15-7-10-18(11-8-15)25-17-5-3-2-4-6-17/h2-13,24H,1H3.
What are the key properties of 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol?
3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 344.37 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 172890266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).